ライフサイエンスコーパス: molecular model

1 populations of normal cells demonstrate the molecular model.

2 ingle-particle analysis to generate unbiased molecular models.

3 the binding affinity in glycoprotein-lectin molecular models.

4 printed at centimeter length scales based on molecular models.

5 havior was examined spectroscopically and by molecular modeling.

6 (AR) subtypes were studied with binding and molecular modeling.

7 ermore, their mode of binding was studied by molecular modeling.

8 oparticle structure have been revealed using molecular modeling.

9 Y), small-angle X-ray scattering (SAXS), and molecular modeling.

10 results fit with predictions from in silico molecular modeling.

11 ions between AKR1B1 and PGA1 was advanced by molecular modeling.

12 igurations to hair proteins, as supported by molecular modeling.

13 eening approach, through-space NMR data, and molecular modeling.

14 ular dichroism, tryptophan fluorescence, and molecular modeling.

15 g cross-linked peptide II were calculated by molecular modeling.

16 nity (Ki = 15.1 nM), as predicted earlier by molecular modeling.

17 eved by combining crystallographic data with molecular modeling.

18 Nuclear Magnetic Resonance spectroscopy and molecular modeling.

19 RAD51 and DNA are correlated with in silico molecular modeling.

20 protein complexes using crystallography and molecular modeling.

21 g modes to Top1 and TDP1were investigated by molecular modeling.

22 llosteric binding site confirming results of molecular modelling.

23 igh affinity for cocaine was optimised using molecular modelling.

24 ugs with hTTR was identified and verified by molecular modelling.

25 nce of GOL binding site was studied by using molecular modelling.

26 as studied by means of NMR and computational molecular modelling.

27 Molecular modelling against the SAXS data suggested that

28 conformers in solution, which combined with molecular modeling allows the prediction of the bioactiv

29 Although biochemical testing and molecular modeling also strongly corroborate the inhibit

30 nferred from the NMR, X-ray diffraction, and molecular modeling analyses.

31 Molecular modeling analysis reveals that the glutamic ac

32 HLA epitopes are defined by molecular modeling and amino acid comparisons between HL

33 Using molecular modeling and binding kinetic analyses, we foun

34 Using biochemical, molecular modeling and cell biological analyses, we have

35 Through molecular modeling and comparative analysis of machines

36 h potency and selectivity of the oxazoles by molecular modeling and docking.

37 Using molecular modeling and MD simulations, we predicted that

38 l cases, and performed immunohistochemistry, molecular modeling and molecular dynamics (MD) simulatio

39 context of RAMP interactions probed through molecular modeling and molecular dynamics simulations of

40 Molecular modeling and molecular-dynamics simulations de

41 inding interface was further refined through molecular modeling and mutagenesis and shown to be compr

42 Molecular modeling and nuclear magnetic resonance struct

43 Molecular modeling and pharmacological inhibitor studies

44 Molecular modeling and simulation suggested that TIR-199

45 Using molecular modeling and simulations we further show that

46 ARMM36 protein force field is widely used in molecular modeling and simulations.

47 Molecular modeling and site-directed mutagenesis implica

48 Molecular modeling and site-directed mutagenesis led to

49 Molecular modeling and site-directed mutagenesis of ARH3

50 Here we use molecular modeling and site-directed mutagenesis of hNaC

51 A combination of molecular modeling and structure-activity relationship s

52 Molecular modeling and studies on VDRE-transcriptional a

53 Using molecular modeling and surface plasmon resonance, we ide

54 Using molecular modelling and 1D (1)H NOESY NMR spectroscopy,

55 obing of the full-length T-box combined with molecular modelling and docking analyses suggest that th

56 Molecular modelling and dynamics simulations as well as

57 Analysis of these data by molecular modelling and flexible fitting allows us to ge

58 inity of isoflavones to ERs was evaluated by molecular modelling and isothermal titration calorimetry

59 Molecular modelling and mutagenesis studies indicate tha

60 Molecular modelling and simulation results indicate that

61 tronic structure of COK-69 was determined by molecular modeling, and a band gap of 3.77 eV was found.

62 f the steady-state kinetics, thermodynamics, molecular modeling, and cell biology studies.

63 the C-terminal domain of MotA [MotA(CTD)]), molecular modeling, and extensive biochemical observatio

64 pharmacotherapy guided by genomic analysis, molecular modeling, and functional profiling can attenua

65 assays, fluorescence microscopy, structural molecular modeling, and functional studies were used to

66 tion has been confirmed by NMR spectroscopy, molecular modeling, and X-ray crystallography.

67 ochemical analysis, active site architecture molecular modelling, and the observation that L. japonic

68 ng IM-MS is demonstrated and, in addition, a molecular modeling approach has been developed offering

69 Here, we used molecular modeling approach to design highly selective N

70 Here, we adopt a molecular modeling approach to further investigate this

71 ing, target validation, and optimization and molecular modeling are discussed.

72 lution density with volumes anticipated from molecular models argues strongly against the presence of

73 Molecular modeling based on DFT calculations shed light

74 tally compare well with those simulated with molecular modeling, but there are also some clear differ

75 As predicted by molecular modeling calculations, rotation around the bon

76 NMR spectroscopy, X-ray crystallography, and molecular modeling calculations.

77 solutions of better than 3 A, at which point molecular modeling can be done directly from the density

78 The results present that IM-MS and molecular modeling can inform on the identity of drug me

79 esult shows that a combination of cryoEM and molecular modeling can yield details of the antigen-anti

80 These results, in combination with molecular modeling, characterize structure details of th

81 We used molecular modeling combined with cross-linking mass spec

82 Molecular modeling combined with mutagenesis of TLR4-MD-

83 Molecular modeling combined with solid-state structures

84 Molecular modeling complemented this model by adding the

85 J/mol, which is lower than that observed for molecular model compounds (148 +/- 7 kJ/mol).

86 a particle model-resembling a coarse-grained molecular model-constructed to match the intermolecular

87 s combined with dynamic light scattering and molecular modeling contribute to decipher the role of ea

88 Finger Trap Model reduces to the ~180-200 nm molecular model currently in common use.

89 Isothermal titration calorimetric and molecular modeling data conformed to the two-site bindin

90 SNARE core complex as revealed in competing molecular models derived from x-ray crystallography.

91 pectroscopic analyses at 900 MHz informed by molecular modeling, DFT calculations, and computational

92 The genetic/molecular model Dictyostelium and mammalian phagocytes s

93 ional monomer acrylic acid was selected from molecular modeling, EGDMA was used as cross-linking mono

94 Interpretation of the density map with a molecular model enabled us to identify the intermolecula

95 Few molecular models exist for predicting the risk of spillo

96 Currently, no molecular model exists for combinatorial GABAAR assembly

97 Molecular modeling experiments suggest that the newly sy

98 s from affected individuals, consistent with molecular modeling experiments.

99 Our molecular model explains how PARP-1 DNA damage detection

100 These findings establish the first molecular model for combinatorial GABAAR assembly in viv

101 eta(24-34) WT and hIAPP(19-29) S20G offers a molecular model for cross-seeding between Abeta and hIAP

102 s HLJ1-Src complex might provide a promising molecular model for developing new anticancer strategies

103 On this basis, we propose a molecular model for e-gp41 self-association, which can g

104 between two membrane bilayers and provide a molecular model for MDL formation during myelination, wh

105 n a cobalt oxide environment, and provides a molecular model for Mn-doped cobalt oxides.

106 teins involved in this process and propose a molecular model for Q-MT bundle formation.

107 We propose an overall molecular model for the classical pathway C5 convertase

108 We propose a molecular model for the protofibril and suggest that pol

109 ogether, these results allow us to propose a molecular model for the transcriptional regulation of se

110 ramolecular pseudodimer in Spa33-FL reveal a molecular model for their higher order assembly within N

111 Our molecular models for human IgG1 explain its immune activ

112 e thin films) but also because they serve as molecular models for the oxide-aqueous mineral interface

113 Recently, a pseudo atomistic molecular model has emerged as a valuable tool to access

114 range of concentrations in mouse islets, and molecular modeling has suggested reduced promiscuity of

115 simulations of water, and a large number of molecular models have been proposed since then to elucid

116 The molecular model here proposed indicates that the copper(

117 Mutations and molecular modelling identified an allosteric binding sit

118 activity in skin cells, in conjunction with molecular modeling, identified RORalpha and RORgamma as

119 hile the CoSx is catalyzing the HER, yield a molecular model in which cobalt is in an octahedral CoS2

120 Complemented by molecular modeling, in vitro enzymatic assays, and oxoni

121 les with the aptamer were investigated using molecular modeling, including molecular dynamic simulati

122 3 exon 7 fragment revealed by CD spectra and molecular modeling increase the BPDE binding constant to

123 In silico gene reconstruction and molecular modelling indicate remarkable conservation of

124 Collision cross-section measurements and molecular modeling indicated that BMP2-(PEO-HA)2 exists

125 Molecular modeling indicated that HIV gp120 mimicked the

126 Molecular modeling indicated that the mutations of epide

127 Molecular-modeling indicated that the (S)-2-hydroxymethy

128 Molecular modeling indicates that CD16A TM residues F(20

129 Molecular modeling indicates that L529I induces a kink i

130 Molecular modeling indicates that phosphorylation of S15

131 ty between the two transporters, we combined molecular modeling, induced fit docking, genetic, and bi

132 The use of CCSs, measured from IM-MS and molecular modeling information, for the structural ident

133 nal chemistry activity that can benefit from molecular modeling input.

134 report here on an X-ray crystallographic and molecular modeling investigation into the complex 3' int

135 Here we use a combination of molecular modeling, lipid monolayer/mutational approache

136 Molecular modeling localized a likely allosteric pocket

137 been investigated by multi-spectroscopic and molecular modeling methods under physiological condition

138 tereoselectivity were explained by extensive molecular modeling (MM) and molecular dynamics (MD) comp

139 ctural analysis via X-ray diffraction (XRD), molecular modeling, molecular simulation, and solid stat

140 phy, small- and wide-angle X-ray scattering, molecular modelling, molecular dynamics simulations, and

141 Here, we employed molecular modeling, mutagenesis, and patch clamp electro

142 Our results provide a molecular model of bacterial gliding motility.

143 We use a detailed molecular model of DNA that accounts for molecular struc

144 orient cell surface integrins and support a molecular model of integrin activation by cytoskeletal f

145 We generated a dynamic molecular model of mutant GluN2B-containing NMDARs.

146 These findings support a molecular model of prothrombin activation where Lnk2 pre

147 By combining these structures we built a molecular model of the coat.

148 N-SR2 with truncated integrase, we propose a molecular model of the complex.

149 A longitudinal molecular model of the development and progression of no

150 tudy are combined to input constraints for a molecular model of the Hsp90/Tom70 interaction, which ha

151 A molecular model of the IL-36R complex was generated and

152 etta molecular modeling suite we generated a molecular model of the KCa3.1 pore and tested the model

153 This illustrates how a detailed molecular model of the membrane leads to rather differen

154 enabled us to build the first comprehensive molecular model of the S. pombe SPB, resulting in struct

155 Molecular modeling of HIV-1 integrase, together with bio

156 Molecular modeling of selected target compounds bound to

157 ion is consistent with results obtained from molecular modeling of the alpha-beta subunit interface a

158 Molecular modeling of the altered protein showed that th

159 Molecular modeling of the energy landscape reveals a low

160 Accompanying this, independent molecular modeling of the full-length AM-bound AM1 and A

161 Molecular modeling of the hemagglutinin esterase fusion

162 Molecular modeling of wild-type and mutant machines allo

163 We performed molecular modelling of BPDE-adducted TP53 duplex sequenc

164 Using molecular modelling of the M2 receptor we found that E17

165 Three-dimensional molecular modelling of the protein-DNA interface was con

166 Molecular modelling of the seven SPTAN1 amino acid chang

167 ation, we were able to differentiate between molecular models of AMP actions such as barrel-stave por

168 Using our novel structural data, we propose molecular models of ASC.ASC and ASC.NLRP3 PYD early supr

169 > measurements from HR-HRPF to differentiate molecular models of high accuracy (<3 A backbone RMSD) f

170 astic and fracture properties from realistic molecular models of kerogens becomes all the more import

171 tion method, we propose a panel of realistic molecular models of mature and immature kerogens that pr

172 Furthermore, molecular models of self-assembly demonstrate the presen

173 4P/ice force field, one of the best existing molecular models of water, and observe that the nucleati

174 ass spectrometry (IM-MS) in combination with molecular modeling offers the potential for small molecu

175 For molecular models, only indirect estimates have been obta

176 teractive graphical interface to the Rosetta molecular modeling package.

177 As also hypothesized on the basis of molecular modeling, PC secretion activity of the mutants

178 Structural molecular modeling predicted a reduced pore size of muta

179 Molecular modeling predicted several components of COREX

180 dazine inhibited efflux in P. mirabilis, and molecular modelling predicted both drugs interact strong

181 Furthermore, molecular modeling predicts that isoflurane and propofol

182 Molecular modeling predicts that these variants affect b

183 Therefore, our fully responsive molecular model produces, a simple, accurate, and intuit

184 The NMR results, assisted by molecular modeling protocols, have provided a structural

185 Combining a PDB analysis with molecular modelling provides a rational explanation, dem

186 of <SASA> data from HR-HRPF to differentiate molecular model quality was found to be comparable to th

187 ning X-ray crystallography with carbohydrate molecular modeling resulted in determining the complete

188 e of a phenylpyrrolidine lead and subsequent molecular modeling results, we designed and synthesized

189 reaction kinetics are discussed in light of molecular modeling results.

190 NMR spectroscopic studies and molecular modeling reveal a likely dynamic hairpin confo

191 Models derived from the NMR data and molecular modeling reveal several sites with considerabl

192 Studies of NA stability and molecular modeling revealed that 66Y likely stabilized t

193 Molecular modeling revealed that as the water content ap

194 Mutant studies, structural analysis, and molecular modeling revealed that the coumaryl substituen

195 n partial crystal structure of human RIOK-1, molecular modelling revealed variability in nucleotide b

196 These structures combined with molecular modeling show how the public CDR3alpha motif o

197 Finally, because molecular modeling showed that the Asp-426 side chain in

198 Molecular modelling showed that the active site has an o

199 ion mobility mass spectrometry together with molecular modeling shows great potential to analyze unkn

200 Molecular-dynamics and molecular modeling simulations helped in understanding t

201 SAXS analysis combined with molecular modeling simulations showed that the helical s

202 Finally, we report the use of molecular modeling simulations to elucidate the phase-ch

203 chanism of target binding was clarified with molecular modeling simulations.

204 In silico molecular modeling, site-directed mutagenesis, and funct

205 Using combinations of molecular modeling, site-directed mutagenesis, and homog

206 d supramolecular polymer, we have designed a molecular modeling strategy to dissect the energetic con

207 This approach integrates molecular modeling, structural bioinformatics, machine l

208 Molecular modeling studies based on both these results a

209 Molecular modeling studies based on NMR observations hav

210 Molecular modeling studies demonstrate the existence of

211 NMR and molecular modeling studies disclosed the molecular bases

212 Further our molecular modeling studies point to the latonduine analo

213 Molecular modeling studies predict that AmB self-assembl

214 Solution-phase (1)H NMR and molecular modeling studies provide compelling evidence f

215 The molecular modeling studies revealed that the COX-2 bindi

216 Our molecular modeling studies suggest a charge-dependent in

217 Molecular modeling studies using a homology model of a s

218 Molecular modeling studies were performed to assess whet

219 FA2, and in combination with mutagenesis and molecular modeling studies, we define how agonist and an

220 hese results were further investigated using molecular modeling studies.

221 We employed molecular modelling studies to predict the new binding s

222 Sequence comparisons and molecular modelling studies were performed with ClustalW

223 ed within the series were substantiated by a molecular modeling study based on a receptor-driven dock

224 In addition, molecular modeling study demonstrated that A binding sit

225 The MOA was further supported by the molecular modeling study.

226 Using a combination of molecular modeling, substituted cysteine accessibility,

227 The results of molecular modeling suggest spheroidal structures for the

228 These findings together with molecular modeling suggest that Rg3 alters the gating of

229 lar structures of APOBEC3 family members and molecular modeling suggest that this residue is essentia

230 Molecular models suggest that oestrogen and dofetilide b

231 Molecular modeling suggested a number of amino acids in

232 Our molecular modeling suggested that a hydrophobic patch cr

233 Molecular modeling suggested that R141Q substitution may

234 Molecular modelling suggested lower affinity for proteas

235 Molecular modelling suggested mutant alpha-tropomyosinsl

236 Molecular modelling suggested that these mutations alter

237 Molecular modeling suggests a possible basis for isoform

238 Molecular modeling suggests that C139 oxidation would st

239 Molecular modeling suggests that extended C2 substituent

240 Molecular modeling suggests that full-length alpha-synuc

241 Molecular modeling suggests that this blocking activity

242 Furthermore, molecular modeling suggests that two subunits of the cys

243 Molecular modelling suggests that previously-described m

244 Using the Rosetta molecular modeling suite we generated a molecular model

245 amase inhibitors was obtained using covalent molecular modeling, synthetic chemistry, enzyme kinetics

246 d organism, Stentor was never developed as a molecular model system.

247 ion of the SDA had only been simulated using molecular modeling techniques in previous studies.

248 ir conformational features were evaluated by molecular modeling techniques.

249 A molecular model that allows the maximum output of the ac

250 A molecular model that provides a framework for interpreti

251 The results provide the basis for molecular models that account for the observed clamping

252 urface proteins in order to build predictive molecular models that can be used for vaccine design.

253 By combining NMR data and molecular modeling, the location of the peptide binding

254 In combination with functional studies and molecular modeling, the structure provides insight into

255 We showed that, as predicted by molecular modeling, thermodynamic analysis, and function

256 Supported by molecular modeling, these data demonstrate the value of

257 Generation of a molecular model to accommodate the photocross-linking co

258 We employ molecular modeling to compare the newly derived experime

259 nserved cysteine residue and is predicted by molecular modeling to disrupt a disulfide bridge essenti

260 solved x-ray crystallographic structures in molecular modeling to explore gas hydrate inhibition.

261 Here, we pair x-ray crystallography with molecular modeling to identify an unexpected allosteric

262 Here we use molecular modeling to map the radiation damage during th

263 Here we used molecular modeling to obtain the structure of ZIKV MTase

264 Here, we used molecular modeling to predict TIMP-3 residues potentiall

265 In this work, we performed mutagenesis and molecular modeling to strategically place tags and fluor

266 crystal structures of PitB and SrtG1 and use molecular modeling to visualize a "trapped" 1:1 complex

267 We did homology-based molecular modelling to assess docking.

268 usly published data, these are integrated by molecular modelling to generate a full receptor structur

269 e first approach combines bioinformatics and molecular modelling to mine sequence databases, resultin

270 The data are integrated with molecular modelling to produce complete and cohesive exp

271 We review current molecular models to explain ribosomopathies and attempt

272 be ruled out by drift time measurements and molecular modeling together with theoretical collision c

273 ed approach of Ala-amino acid scan, NMR, and molecular modeling unraveled the reasons behind the impr

274 In silico molecular modeling using atomic resolution and coarse-gr

275 Experiments together with molecular modeling using NMR chemical shifts suggest tha

276 Molecular modeling using the Escherichia coli ASNS-B str

277 Experimental measurements and molecular modeling validate and explain the performance.

278 ted, based on studies using a combination of molecular modeling, vibrational spectroscopy, and X-ray

279 oscopy techniques, protein activity testing, molecular model visualizations, and immunochemical ident

280 Molecular modeling was used to design a series of four G

281 Molecular modeling was used to elucidate the structural

282 elles with lipid II has been determined, and molecular modeling was used to provide a structural mode

283 Finally, molecular modeling was used to suggest why TbSTT3A has a

284 Molecular modeling was used to understand differences in

285 Molecular modeling was utilized to design molecules that

286 Molecular modelling was used to explore the interaction

287 With the use of computer molecular modeling, we discovered that C242T single-nucl

288 Using quantitative analytical approaches and molecular modeling, we identified ECL2 residues that int

289 equencing, virus-induced gene silencing, and molecular modeling, we identified the causative mutation

290 Inspired by molecular modeling, we replaced the N,N-dimethylamino su

291 c techniques, site-directed mutagenesis, and molecular modeling, we show the covalent binding of thal

292 Guided by molecular modeling, we synthesized and studied the struc

293 , chemical cross-linking, MS/MS-analyses and molecular modelling, we provide evidence for the binding

294 ate this interplay in detail by relying on a molecular model, which permits development of a comprehe

295 ructural characterization typically requires molecular modeling, which can have uncertainties without

296 his regulatory effect is explained simply by molecular modeling, which indicates that a cytoplasmic h

297 ules modulating RGGT is limited, we combined molecular modeling with biological assays to ascertain h

298 Combining molecular modeling with NMR provided an initial framewor

299 xtended nonmetal atom chains on the basis of molecular models with the general formula Mn F4n+2 (M=S

300 ge of problems, such as materials design and molecular modelling, with the ultimate limit being a uni